4-{1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 476903
• 分子式: C19H23ClN2O
• 平均质量: 330.85172
• 单一同位素质量: 330.14989105
• SMILES: N1(Cc2cc(c(cc2)OCC)Cl)CCC(CC1)c1ccncc1
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H23ClN2O/c1-2-23-19-4-3-15(13-18(19)20)14-22-11-7-17(8-12-22)16-5-9-21-10-6-16/h3-6,9-10,13,17H,2,7-8,11-12,14H2,1H3
• InChIKey: YUJQTEORSXFAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-4-yl}pyridine
• 别名: 4-[1-(3-chloro-4-ethoxybenzyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2403696
• LogD (pH = 7.4): 3.1165671
• Log P: 3.7713406
• 摩尔折射率: 95.246 cm^3
• 极化性: 37.031826 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.16
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5